title: Continuous transformations of C60 crystals: polymorphs, polymers, and the ideal strength of fullerites.
abstract: Application of pressure is a versatile method to tailor the properties of organic semiconductors. For example, it is known that high pressure can transform C60 face-centred-cubic (FCC) crystals to polymer structures with inter-molecular bonds. Here we use first-principles calculations to describe continuous crystalline transformation paths that include the FCC and polymer structures as distinct local energy minima. In addition to analysing the atomic-scale details of polymerization, we obtain the ideal strength of FCC-C60, identify metastable C60 crystalline polymorphs, and characterize their electronic properties-all key features for the performance of C60 crystals in organic electronic devices.
authors.affiliation: Department of Physics, Laboratory for Thin Films Nanosystems and Nanometrology-LTFN, Aristotle University of Thessaloniki, GR-54124 Thessaloniki, Greece.
authors.forename: G
authors.initials: G
authors.lastname: Volonakis
authors.forename: L
authors.initials: L
authors.lastname: Tsetseris
authors.forename: S
authors.initials: S
authors.lastname: Logothetidis